2-[1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)pyrrolidin-2-yl]pyridine

• ChemBase ID: 443734
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(Cc2c(c(OC)ccc2)OCCn2cncc2)C(c2ncccc2)CCC1
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C22H26N4O2/c1-27-21-9-4-6-18(22(21)28-15-14-25-13-11-23-17-25)16-26-12-5-8-20(26)19-7-2-3-10-24-19/h2-4,6-7,9-11,13,17,20H,5,8,12,14-16H2,1H3
• InChIKey: YZDHEXXZNIEIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)pyrrolidin-2-yl]pyridine
• IUPAC Traditional name: 2-[1-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)pyrrolidin-2-yl]pyridine
• Synonyms: 2-(1-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}pyrrolidin-2-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6366446
• LogD (pH = 7.4): 2.489417
• Log P: 2.7122533
• Molar Refractivity: 108.6874 cm^3
• Polarizability: 42.229855 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.22
• LOG S: -1.55
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 8